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CHEMDIV-ZINC04592810

 MMsINC code: MMs00938622
Type: Ionized
Formula: C25H26ClN2O+
SMILES:   Clc1ccc(cc1)C([NH+]1CCN(CC1)C(=O)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C25H25ClN2O/c1-19-7-9-22(10-8-19)25(29)28-17-15-27(16-18-28)24(20-5-3-2-4-6-20)21-11-13-23(26)14-12-21/h2-14,24H,15-18H2,1H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.949 g/mol  logS: -6.19137  SlogP: 3.87422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924367  Sterimol/B1: 3.71396  Sterimol/B2: 3.97983  Sterimol/B3: 5.73184
  Sterimol/B4: 6.46552  Sterimol/L: 19.1336 
 
 Surface and Volume Properties
  Accessible surface: 696.942  Positive charged surface: 403.645  Negative charged surface: 293.296  Volume: 409.125
  Hydrophobic surface: 655.241  Hydrophilic surface: 41.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00938621
CHEMDIV-ZINC04592810